The isotope effect for the geometrical and electronical relaxations of the hydrogen/deuterium-absorbing ultra-fine particles of Pd has been investigated using an X-ray powder diffraction, which shows that the bond distances of PdnH are longer about 0.005 Å than those of PdnD. Also, the first principle multi-component molecular orbital (MC MO) calculation, which takes account of the quantum effect of proton/deuteron, has been employed for the optimization of PdnH- and PdnD- (n=4,6). The H/D isotope effect of MC MO calculation is good agreement with those of the X-ray powder diffraction and shows a little relaxation of the electronic charge densities.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry